How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.

Area of Science:

• Crystallography
• Materials Science
• Data Processing

Background:

• The DIALS package is a versatile, open-source toolset for crystallographic data processing.
• Its flexible design allows adaptation to various experimental techniques, including electron diffraction.
• Processing chemical crystallography data from electron diffraction experiments presents unique challenges.

Purpose of the Study:

• To provide detailed instructions for using DIALS to process chemical crystallography diffraction data from continuous rotation electron diffraction (CRed) experiments.
• To demonstrate the capability of DIALS for structure solution using CRed data.
• To highlight new features and program options within DIALS tailored for electron diffraction.

Main Methods:

• Utilized the DIALS software package for data processing.
• Employed continuous rotation electron diffraction (CRed) techniques.
• Performed structure solution on data from three distinct samples across three different instruments, including dedicated commercial electron diffractometers.
• Leveraged pixel array detectors for low-noise data acquisition.

Main Results:

• Successfully processed and solved structures from CRed data for three different samples.
• Achieved high-quality structures due to low-noise data obtained with pixel array detectors.
• Demonstrated the effectiveness of DIALS for chemical crystallography using electron diffraction.

Conclusions:

• DIALS is a powerful and adaptable tool for processing chemical crystallography data from electron diffraction experiments.
• New features in DIALS simplify the workflow for electron diffraction data processing.
• The successful structure solutions validate the utility of DIALS for advancing crystallographic research with electron diffraction.